8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ5-phosphatetracene-2,10-dione

• ChemBase ID: 126790
• Molecular Formular: C10H14N5O8P
• Molecular Mass: 363.220621
• Monoisotopic Mass: 363.05799906
• SMILES: O=c1nc(N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
• Canonical SMILES: O=c1nc(N)[nH]c2c1NC1C(N2)OC2C(C1(O)O)OP(=O)(OC2)O
• InChI: InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16)
• InChIKey: CZAKJJUNKNPTTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,10,11,11a,12,12a-decahydro-2H-1,3,5-trioxa-6,7,9,11-tetraaza-2λ^5-phosphatetracene-2,10-dione
• IUPAC Traditional name: 8-amino-2,12,12-trihydroxy-4,4a,5a,6,7,11,11a,12a-octahydro-1,3,5-trioxa-6,7,9,11-tetraaza-2λ^5-phosphatetracene-2,10-dione
• Synonyms: cPMP; Precursor Z; Cyclic pyranopterin monophosphate

Database IDs

• CAS Number: 150829-29-1
• PubChem SID: 162221118
• PubChem CID: 25202908; 25245619
• Wikipedia Title: Cyclic_pyranopterin_monophosphate

CALCULATED PROPERTIES

• Acid pKa: -1.0859487
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -5.2981095
• LogD (pH = 7.4): -5.3005404
• Log P: -3.8430476
• Molar Refractivity: 82.0206 cm^3
• Polarizability: 29.074152 Å^3
• Polar Surface Area: 196.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false